[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[3-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate

C35H37ClF5N7O3 — CID 138552094

About [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[3-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[3-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate (PubChem CID 138552094) has the molecular formula C35H37ClF5N7O3 and a molecular weight of 734.17 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[3-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[3-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate
• PubChem CID: 138552094
• Molecular Formula: C35H37ClF5N7O3
• Molecular Weight: 734.17 g/mol
• Exact Mass: 733.26
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[3-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate
• SMILES: C=C/C(=C\C)c1ccc([C@@]2(CC(C)(C)C)N=C(N)N([C@H](COC(=O)NC3(C(F)F)CC3)c3ccc(Cl)c(-n4ncnc4C(F)F)c3)C2=O)cc1F
• InChI: InChI=1S/C35H37ClF5N7O3/c1-6-19(7-2)22-10-9-21(15-24(22)37)35(17-33(3,4)5)30(49)47(31(42)45-35)26(16-51-32(50)46-34(12-13-34)29(40)41)20-8-11-23(36)25(14-20)48-28(27(38)39)43-18-44-48/h6-11,14-15,18,26-27,29H,1,12-13,16-17H2,2-5H3,(H2,42,45)(H,46,50)/b19-7+/t26-,35-/m1/s1
• InChIKey: XZDPIQSCKSWZJQ-KEWRCLNYSA-N
• XLogP: 7.64
• TPSA: 127.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.17
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[3-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[3-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate (CID 138552094) is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[3-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[3-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[3-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate is C=C/C(=C\C)c1ccc([C@@]2(CC(C)(C)C)N=C(N)N([C@H](COC(=O)NC3(C(F)F)CC3)c3ccc(Cl)c(-n4ncnc4C(F)F)c3)C2=O)cc1F.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[3-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate?

The InChIKey is XZDPIQSCKSWZJQ-KEWRCLNYSA-N. The full InChI is InChI=1S/C35H37ClF5N7O3/c1-6-19(7-2)22-10-9-21(15-24(22)37)35(17-33(3,4)5)30(49)47(31(42)45-35)26(16-51-32(50)46-34(12-13-34)29(40)41)20-8-11-23(36)25(14-20)48-28(27(38)39)43-18-44-48/h6-11,14-15,18,26-27,29H,1,12-13,16-17H2,2-5H3,(H2,42,45)(H,46,50)/b19-7+/t26-,35-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[3-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate?

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[3-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate has a molecular weight of 734.17 g/mol, XLogP of 7.64, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[3-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 138552094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).